============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. PHE 5 1.000 -22.917 26.203 -24.041 -99.200 -91.000 PHE 29 1.000 -9.828 17.363 -48.119 -99.200 -91.000 TYR 47 0.840 -1.704 21.056 -28.011 -99.200 -91.000 TYR 48 0.840 -1.885 18.788 -38.702 -99.200 -91.000 TYR 49 0.840 3.295 16.458 -33.453 -99.200 -91.000 TRP 51 1.040 -0.723 13.334 -27.664 -99.200 -91.000 TRP6 51 1.020 -0.437 15.300 -28.954 -99.200 -91.000 PHE 59 1.000 -12.879 7.536 -34.339 -99.200 -91.000 PHE 66 1.000 -22.382 2.492 -35.385 -99.200 -91.000 TYR 70 0.840 -25.872 1.731 -39.313 -99.200 -91.000 TYR 81 0.840 -9.656 4.808 -33.321 -99.200 -91.000 PHE 109 1.000 2.111 6.287 -32.705 -99.200 -91.000 PHE 116 1.000 7.415 13.959 -31.549 -99.200 -91.000 TRP 120 1.040 5.410 13.833 -25.946 -99.200 -91.000 TRP6 120 1.020 5.283 16.124 -26.540 -99.200 -91.000 TYR 138 0.840 -17.725 -0.951 -34.960 -99.200 -91.000 TRP 141 1.040 -23.814 -1.528 -33.354 -99.200 -91.000 TRP6 141 1.020 -23.485 -2.207 -35.597 -99.200 -91.000 TYR 147 0.840 -22.992 -7.396 -39.201 -99.200 -91.000 TRP 156 1.040 -8.797 -11.798 -29.692 -99.200 -91.000 TRP6 156 1.020 -9.324 -10.908 -27.561 -99.200 -91.000 TYR 165 0.840 2.114 -1.270 -22.948 -99.200 -91.000 TYR 169 0.840 5.700 -3.782 -21.053 -99.200 -91.000 TRP 170 1.040 -0.380 -4.580 -13.648 -99.200 -91.000 TRP6 170 1.020 -0.434 -3.854 -11.394 -99.200 -91.000 PHE 175 1.000 7.294 11.198 -18.520 -99.200 -91.000 TRP 178 1.040 -3.093 16.564 -16.436 -99.200 -91.000 TRP6 178 1.020 -4.916 16.723 -17.954 -99.200 -91.000 PHE 186 1.000 -8.016 7.465 -9.036 -99.200 -91.000 PHE 187 1.000 -7.556 9.031 -17.973 -99.200 -91.000 HIS 193 0.900 -10.449 -3.070 -12.294 -99.200 -91.000 TYR 213 0.840 -6.121 -10.445 -21.778 -99.200 -91.000 PHE 223 1.000 -0.334 1.005 -7.795 -99.200 -91.000 PHE 227 1.000 -2.938 5.738 -7.738 -99.200 -91.000 TRP 228 1.040 -9.660 7.568 0.439 -99.200 -91.000 TRP6 228 1.020 -10.966 9.266 -0.569 -99.200 -91.000 TYR 234 0.840 -6.132 15.143 -1.301 -99.200 -91.000 HIS 258 0.900 -13.485 9.869 -20.015 -99.200 -91.000 PHE 260 1.000 -22.276 6.588 -15.116 -99.200 -91.000 PHE 271 1.000 -12.706 8.723 -7.310 -99.200 -91.000 PHE 289 1.000 -8.381 23.772 -10.229 -99.200 -91.000 TYR 293 0.840 -7.936 28.847 -12.317 -99.200 -91.000 TYR 310 0.840 -1.002 20.340 -12.750 -99.200 -91.000 TYR 315 0.840 0.648 23.703 -21.840 -99.200 -91.000 TYR 316 0.840 0.111 28.062 -24.040 -99.200 -91.000 TRP 321 1.040 -6.471 23.098 -19.219 -99.200 -91.000 TRP6 321 1.020 -5.520 21.445 -20.627 -99.200 -91.000 TYR 322 0.840 -13.278 26.480 -23.255 -99.200 -91.000 PHE 326 1.000 -17.792 21.958 -21.478 -99.200 -91.000 TYR 333 0.840 -25.184 17.394 -15.983 -99.200 -91.000 TYR 337 0.840 -28.870 6.642 -15.679 -99.200 -91.000 TRP 339 1.040 -27.344 9.802 -5.802 -99.200 -91.000 TRP6 339 1.020 -26.456 11.993 -5.859 -99.200 -91.000 PHE 354 1.000 -21.226 16.823 -3.691 -99.200 -91.000 PHE 355 1.000 -24.483 14.106 -0.781 -99.200 -91.000 TYR 367 0.840 -31.278 11.750 4.053 -99.200 -91.000 PHE 374 1.000 -34.329 10.763 -4.599 -99.200 -91.000 TYR 384 0.840 -21.619 22.493 -7.182 -99.200 -91.000 PHE 388 1.000 -18.856 22.675 -11.275 -99.200 -91.000 TYR 395 0.840 -15.462 32.837 -18.660 -99.200 -91.000 PHE 406 1.000 -12.562 28.726 -19.141 -99.200 -91.000 HIS 418 0.900 -11.990 25.192 -34.193 -99.200 -91.000 TRP 421 1.040 -10.350 15.063 -23.629 -99.200 -91.000 TRP6 421 1.020 -8.329 14.494 -22.546 -99.200 -91.000 TYR 423 0.840 -14.795 21.643 -30.806 -99.200 -91.000 PHE 426 1.000 -21.764 21.010 -25.563 -99.200 -91.000 TRP 441 1.040 -16.844 -0.161 -16.838 -99.200 -91.000 TRP6 441 1.020 -15.404 -1.205 -15.278 -99.200 -91.000 TYR 462 0.840 3.148 -7.781 -26.606 -99.200 -91.000 PHE 470 1.000 -13.738 -3.023 -39.591 -99.200 -91.000 TYR 486 0.840 -21.951 14.863 -39.108 -99.200 -91.000 PHE 501 1.000 3.656 24.380 -49.427 -99.200 -91.000 HIS 502 0.900 4.416 19.239 -40.336 -99.200 -91.000 PHE 509 1.000 24.565 29.622 -36.955 -99.200 -91.000 TRP 525 1.040 9.083 25.689 -61.304 -99.200 -91.000 TRP6 525 1.020 9.165 24.074 -59.577 -99.200 -91.000 TYR 538 0.840 15.947 21.927 -37.133 -99.200 -91.000 HIS 542 0.900 9.184 16.520 -35.070 -99.200 -91.000 TRP 545 1.040 13.751 23.868 -41.426 -99.200 -91.000 TRP6 545 1.020 14.509 26.110 -41.444 -99.200 -91.000 TYR 559 0.840 5.105 21.020 -52.873 -99.200 -91.000 TYR 561 0.840 9.188 21.258 -48.896 -99.200 -91.000 TRP 572 1.040 17.056 23.599 -57.192 -99.200 -91.000 TRP6 572 1.020 14.856 24.451 -57.429 -99.200 -91.000 HIS 578 0.900 7.476 17.175 -52.579 -99.200 -91.000 TYR 580 0.840 -1.890 19.942 -51.851 -99.200 -91.000 TRP 597 1.040 16.254 16.995 -48.485 -99.200 -91.000 TRP6 597 1.020 16.083 19.223 -49.270 -99.200 -91.000